# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_70615Bm
_database_code_depnum_ccdc_archive 'CCDC 2342450'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-03-26 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Co N10, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C28 H33 Cl Co N10 O4.50'
_chemical_formula_weight         676.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.2172(16)
_cell_length_b                   9.066(2)
_cell_length_c                   13.516(3)
_cell_angle_alpha                89.015(3)
_cell_angle_beta                 78.749(4)
_cell_angle_gamma                73.930(3)
_cell_volume                     832.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    933
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.71

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             351
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4211
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.595
_diffrn_reflns_point_group_measured_fraction_full 0.595
_reflns_number_total             3533
_reflns_number_gt                2761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.212
_reflns_Friedel_fraction_max     0.208
_reflns_Friedel_fraction_full    0.208

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     406
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3667(14) 0.7210(11) -0.1765(6) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.2152(14) 0.7178(11) -0.2266(6) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.0847 0.7528 -0.1933 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2605(14) 0.6619(11) -0.3265(6) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.1608 0.6575 -0.3598 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4562(18) 0.6129(12) -0.3758(8) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.4878 0.5779 -0.4430 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6046(14) 0.6161(13) -0.3247(8) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.7353 0.5817 -0.3579 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5625(15) 0.6681(12) -0.2284(7) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.6641 0.6691 -0.1957 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2348(13) 1.0621(10) -0.1050(6) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.1118(15) 1.1579(11) -0.1611(6) 0.051(3) Uani 1 1 d . . . . .
H8 H -0.0060 1.1391 -0.1669 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1643(15) 1.2815(12) -0.2084(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.0829 1.3450 -0.2467 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3343(17) 1.3092(13) -0.1986(9) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.3672 1.3934 -0.2296 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4632(15) 1.2146(11) -0.1430(7) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.5814 1.2337 -0.1385 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4097(12) 1.0927(11) -0.0953(6) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.4907 1.0305 -0.0563 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1358(15) 0.8632(11) 0.4386(7) 0.046(2) Uani 1 1 d . . . . .
C14 C -0.0736(14) 0.8943(11) 0.5238(6) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.0607 0.8700 0.5229 0.058 Uiso 1 1 calc R U . . .
C15 C -0.2039(16) 0.9602(13) 0.6106(8) 0.063(3) Uani 1 1 d . . . . .
H15 H -0.1585 0.9796 0.6675 0.075 Uiso 1 1 calc R U . . .
C16 C -0.4018(15) 0.9966(12) 0.6114(8) 0.061(3) Uani 1 1 d . . . . .
H16 H -0.4906 1.0422 0.6694 0.073 Uiso 1 1 calc R U . . .
C17 C -0.4730(15) 0.9668(12) 0.5268(7) 0.065(3) Uani 1 1 d . . . . .
H17 H -0.6074 0.9911 0.5280 0.078 Uiso 1 1 calc R U . . .
C18 C -0.3364(14) 0.8995(12) 0.4408(6) 0.054(3) Uani 1 1 d . . . . .
H18 H -0.3804 0.8785 0.3838 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0099(14) 0.5176(10) 0.3834(7) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.1694(14) 0.4744(10) 0.4293(7) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.2661 0.5257 0.4150 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1901(15) 0.3570(12) 0.4961(6) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.2981 0.3305 0.5274 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0444(16) 0.2780(12) 0.5161(7) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.0573 0.1980 0.5605 0.074 Uiso 1 1 calc R U . . .
C23 C -0.1189(14) 0.3184(11) 0.4701(7) 0.054(3) Uani 1 1 d . . . . .
H23 H -0.2158 0.2672 0.4841 0.065 Uiso 1 1 calc R U . . .
C24 C -0.1332(12) 0.4368(11) 0.4031(6) 0.044(2) Uani 1 1 d . . . . .
H24 H -0.2394 0.4632 0.3705 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3244(13) 0.7796(9) -0.0687(6) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.4463 0.7920 -0.0529 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1660(12) 0.9359(9) -0.0489(5) 0.0365(17) Uani 1 1 d . . . . .
H26 H 0.0432 0.9288 -0.0664 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0079(12) 0.7882(11) 0.3491(6) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.1385 0.7655 0.3663 0.055 Uiso 1 1 calc R U . . .
C28 C -0.0118(12) 0.6389(9) 0.3073(6) 0.0380(18) Uani 1 1 d . . . . .
H28 H -0.1446 0.6597 0.2933 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6052(4) 0.2498(3) 0.1216(2) 0.0615(7) Uani 1 1 d . . . . .
Co1 Co 0.12930(7) 0.78097(6) 0.13383(5) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.2515(13) 0.6754(9) 0.0048(6) 0.050(2) Uani 1 1 d . . . . .
H1C H 0.3514 0.5956 0.0125 0.060 Uiso 1 1 calc R U . . .
H1B H 0.1646 0.6399 -0.0188 0.060 Uiso 1 1 calc R U . . .
N2 N 0.1378(12) 0.9693(9) 0.0621(5) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.0261 1.0425 0.0829 0.056 Uiso 1 1 calc R U . . .
H2B H 0.2366 1.0020 0.0747 0.056 Uiso 1 1 calc R U . . .
N3 N 0.0051(11) 0.8988(10) 0.2617(5) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.0699 0.9662 0.2709 0.052 Uiso 1 1 calc R U . . .
H3B H -0.1184 0.9504 0.2598 0.052 Uiso 1 1 calc R U . . .
N4 N 0.1298(11) 0.5989(8) 0.2094(5) 0.0353(17) Uani 1 1 d . . . . .
H4A H 0.0966 0.5319 0.1739 0.042 Uiso 1 1 calc R U . . .
H4B H 0.2501 0.5553 0.2206 0.042 Uiso 1 1 calc R U . . .
N5 N -0.1363(12) 0.7987(10) 0.1151(7) 0.049(2) Uani 1 1 d . . . . .
N6 N -0.1722(10) 0.7706(9) 0.0381(6) 0.0440(18) Uani 1 1 d . . . . .
N7 N -0.2091(11) 0.7528(9) -0.0343(6) 0.0558(19) Uani 1 1 d . . . . .
N8 N 0.3923(11) 0.7813(10) 0.1514(5) 0.043(2) Uani 1 1 d . . . . .
N9 N 0.4519(10) 0.7194(9) 0.2200(6) 0.0464(19) Uani 1 1 d . . . . .
N10 N 0.5205(10) 0.6674(9) 0.2874(6) 0.055(2) Uani 1 1 d . . . . .
O11 O 0.4248(9) 0.2062(8) 0.1321(4) 0.0545(16) Uani 1 1 d . . . . .
O12 O 0.6875(11) 0.2123(8) 0.2103(5) 0.071(2) Uani 1 1 d . . . . .
O13 O 0.7434(10) 0.1725(8) 0.0335(5) 0.073(2) Uani 1 1 d . . . . .
O14 O 0.5598(10) 0.4120(8) 0.1114(5) 0.073(2) Uani 1 1 d . . . . .
O1W O 1.0102(16) 0.4164(15) 0.0475(9) 0.054(3) Uani 0.5 1 d . . P . .
H1WD H 0.9153 0.3769 0.0649 0.065 Uiso 0.5 1 d R U P . .
H1WC H 0.9681 0.5134 0.0569 0.081 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(13) . ?
C1 C6 1.403(12) . ?
C1 C25 1.505(11) . ?
C2 C3 1.396(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.340(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.389(11) . ?
C7 C12 1.395(13) . ?
C7 C26 1.506(12) . ?
C8 C9 1.388(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.349(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(12) . ?
C13 C18 1.387(14) . ?
C13 C27 1.466(13) . ?
C14 C15 1.378(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.372(11) . ?
C19 C24 1.407(13) . ?
C19 C28 1.491(12) . ?
C20 C21 1.379(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N1 1.481(11) . ?
C25 C26 1.543(10) . ?
C25 H25 0.9800 . ?
C26 N2 1.499(10) . ?
C26 H26 0.9800 . ?
C27 C28 1.528(13) . ?
C27 N3 1.536(11) . ?
C27 H27 0.9800 . ?
C28 N4 1.487(11) . ?
C28 H28 0.9800 . ?
Cl1 O14 1.426(8) . ?
Cl1 O12 1.435(7) . ?
Cl1 O13 1.442(7) . ?
Cl1 O11 1.443(7) . ?
Co1 N4 1.925(6) . ?
Co1 N1 1.930(8) . ?
Co1 N5 1.944(8) . ?
Co1 N2 1.959(7) . ?
Co1 N8 1.959(7) . ?
Co1 N3 1.964(8) . ?
N1 H1C 0.8900 . ?
N1 H1B 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 N6 1.170(10) . ?
N6 N7 1.088(9) . ?
N8 N9 1.168(9) . ?
N9 N10 1.153(9) . ?
O1W H1WD 0.8500 . ?
O1W H1WC 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.0(8) . . ?
C2 C1 C25 121.6(8) . . ?
C6 C1 C25 119.4(9) . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.1(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.7(10) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 119.5(9) . . ?
C8 C7 C26 118.4(8) . . ?
C12 C7 C26 121.8(7) . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.6(9) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.0(11) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 118.2(10) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 118.5(9) . . ?
C14 C13 C27 120.2(9) . . ?
C18 C13 C27 121.3(9) . . ?
C13 C14 C15 122.1(9) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 118.8(11) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.5(9) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 117.9(10) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C13 C18 C17 121.3(10) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C24 118.9(8) . . ?
C20 C19 C28 123.0(9) . . ?
C24 C19 C28 117.9(7) . . ?
C19 C20 C21 121.8(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.7(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 118.4(9) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C19 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
N1 C25 C1 113.4(8) . . ?
N1 C25 C26 105.4(7) . . ?
C1 C25 C26 112.8(6) . . ?
N1 C25 H25 108.4 . . ?
C1 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
N2 C26 C7 108.4(7) . . ?
N2 C26 C25 104.5(5) . . ?
C7 C26 C25 111.9(7) . . ?
N2 C26 H26 110.6 . . ?
C7 C26 H26 110.6 . . ?
C25 C26 H26 110.6 . . ?
C13 C27 C28 117.9(8) . . ?
C13 C27 N3 110.2(7) . . ?
C28 C27 N3 106.4(7) . . ?
C13 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
N3 C27 H27 107.3 . . ?
N4 C28 C19 115.3(6) . . ?
N4 C28 C27 107.5(7) . . ?
C19 C28 C27 110.8(7) . . ?
N4 C28 H28 107.7 . . ?
C19 C28 H28 107.7 . . ?
C27 C28 H28 107.7 . . ?
O14 Cl1 O12 108.5(4) . . ?
O14 Cl1 O13 110.0(5) . . ?
O12 Cl1 O13 110.3(4) . . ?
O14 Cl1 O11 108.0(4) . . ?
O12 Cl1 O11 110.0(4) . . ?
O13 Cl1 O11 110.0(5) . . ?
N4 Co1 N1 96.1(3) . . ?
N4 Co1 N5 90.4(3) . . ?
N1 Co1 N5 93.8(4) . . ?
N4 Co1 N2 176.7(4) . . ?
N1 Co1 N2 85.6(3) . . ?
N5 Co1 N2 92.3(4) . . ?
N4 Co1 N8 93.8(3) . . ?
N1 Co1 N8 87.8(4) . . ?
N5 Co1 N8 175.3(4) . . ?
N2 Co1 N8 83.4(3) . . ?
N4 Co1 N3 87.0(3) . . ?
N1 Co1 N3 177.0(4) . . ?
N5 Co1 N3 86.3(4) . . ?
N2 Co1 N3 91.3(3) . . ?
N8 Co1 N3 91.9(3) . . ?
C25 N1 Co1 110.9(6) . . ?
C25 N1 H1C 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
C25 N1 H1B 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1C N1 H1B 108.0 . . ?
C26 N2 Co1 108.8(5) . . ?
C26 N2 H2A 109.9 . . ?
Co1 N2 H2A 109.9 . . ?
C26 N2 H2B 109.9 . . ?
Co1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C27 N3 Co1 109.4(6) . . ?
C27 N3 H3A 109.8 . . ?
Co1 N3 H3A 109.8 . . ?
C27 N3 H3B 109.8 . . ?
Co1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C28 N4 Co1 110.1(5) . . ?
C28 N4 H4A 109.6 . . ?
Co1 N4 H4A 109.6 . . ?
C28 N4 H4B 109.6 . . ?
Co1 N4 H4B 109.6 . . ?
H4A N4 H4B 108.2 . . ?
N6 N5 Co1 123.1(7) . . ?
N7 N6 N5 176.1(10) . . ?
N9 N8 Co1 118.7(6) . . ?
N10 N9 N8 173.9(9) . . ?
H1WD O1W H1WC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WC N7 0.85 2.62 3.305(14) 138.8 1_655
O1W H1WC N6 0.85 2.30 3.126(14) 163.3 1_655
O1W H1WC N5 0.85 2.58 3.416(16) 169.7 1_655
O1W H1WD O14 0.85 2.45 3.208(14) 148.8 .
O1W H1WD O13 0.85 2.58 3.339(16) 149.2 .
O1W H1WD Cl1 0.85 2.77 3.616(13) 179.8 .
N4 H4B O14 0.89 2.46 3.133(10) 133.2 .
N4 H4B N9 0.89 2.35 2.856(11) 116.0 .
N4 H4A O1W 0.89 2.29 3.150(14) 162.6 1_455
N3 H3B O12 0.89 2.55 3.280(9) 139.4 1_465
N2 H2A O13 0.89 2.27 3.024(10) 141.9 1_465
N1 H1B O1W 0.89 2.64 3.271(16) 129.1 1_455
N1 H1B N7 0.89 2.65 3.347(12) 135.4 .
N1 H1B N6 0.89 2.37 2.883(12) 117.0 .
N1 H1C O14 0.89 2.48 3.304(10) 154.6 .
C28 H28 N10 0.98 2.42 3.377(11) 166.9 1_455
C27 H27 N10 0.98 2.66 3.487(11) 142.8 .
C27 H27 N9 0.98 2.64 3.233(11) 119.3 .
C26 H26 N6 0.98 2.60 3.229(11) 121.9 .
C25 H25 N7 0.98 2.48 3.430(12) 164.5 1_655
N4 H4B O14 0.89 2.46 3.133(10) 133.2 .
N4 H4B N9 0.89 2.35 2.856(11) 116.0 .
N3 H3B O12 0.89 2.55 3.280(9) 139.4 1_465
N2 H2A O13 0.89 2.27 3.024(10) 141.9 1_465
N1 H1B N7 0.89 2.65 3.347(12) 135.4 .
N1 H1B N6 0.89 2.37 2.883(12) 117.0 .
N1 H1C O14 0.89 2.48 3.304(10) 154.6 .
C28 H28 N10 0.98 2.42 3.377(11) 166.9 1_455
C27 H27 N10 0.98 2.66 3.487(11) 142.8 .
C27 H27 N9 0.98 2.64 3.233(11) 119.3 .
C26 H26 N6 0.98 2.60 3.229(11) 121.9 .
C25 H25 N7 0.98 2.48 3.430(12) 164.5 1_655
C25 H25 N7 0.98 2.48 3.430(12) 164.5 1_655
C26 H26 N6 0.98 2.60 3.229(11) 121.9 .
C27 H27 N9 0.98 2.64 3.233(11) 119.3 .
C27 H27 N10 0.98 2.66 3.487(11) 142.8 .
C28 H28 N10 0.98 2.42 3.377(11) 166.9 1_455
N1 H1C O14 0.89 2.48 3.304(10) 154.6 .
N1 H1B N6 0.89 2.37 2.883(12) 117.0 .
N1 H1B N7 0.89 2.65 3.347(12) 135.4 .
N1 H1B O1W 0.89 2.64 3.271(16) 129.1 1_455
N2 H2A O13 0.89 2.27 3.024(10) 141.9 1_465
N3 H3B O12 0.89 2.55 3.280(9) 139.4 1_465
N4 H4A O1W 0.89 2.29 3.150(14) 162.6 1_455
N4 H4B N9 0.89 2.35 2.856(11) 116.0 .
N4 H4B O14 0.89 2.46 3.133(10) 133.2 .
O1W H1WD Cl1 0.85 2.77 3.616(13) 179.8 .
O1W H1WD O13 0.85 2.58 3.339(16) 149.2 .
O1W H1WD O14 0.85 2.45 3.208(14) 148.8 .
O1W H1WC N5 0.85 2.58 3.416(16) 169.7 1_655
O1W H1WC N6 0.85 2.30 3.126(14) 163.3 1_655
O1W H1WC N7 0.85 2.62 3.305(14) 138.8 1_655

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_61202Bm
_database_code_depnum_ccdc_archive 'CCDC 2342453'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H66 Cl2 N14 Ni2 O9'
_chemical_formula_sum            'C56 H66 Cl2 N14 Ni2 O9'
_chemical_formula_weight         1267.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   31.575(2)
_cell_length_b                   6.0167(12)
_cell_length_c                   17.2771(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.709(3)
_cell_angle_gamma                90
_cell_volume                     2932.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2896
_cell_measurement_theta_min      3.557
_cell_measurement_theta_max      36.879

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7520
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_point_group_measured_fraction_full 0.700
_reflns_number_total             4010
_reflns_number_gt                3487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.392
_reflns_Friedel_fraction_max     0.391
_reflns_Friedel_fraction_full    0.403

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+0.8470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4010
_refine_ls_number_parameters     379
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3548(3) 0.4542(12) 0.1159(5) 0.0475(17) Uani 1 1 d . . . . .
C2 C 0.3334(3) 0.6245(13) 0.0626(5) 0.0518(18) Uani 1 1 d . . . . .
H2 H 0.3398 0.7699 0.0828 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3021(3) 0.5829(13) -0.0218(4) 0.0482(17) Uani 1 1 d . . . . .
H3 H 0.2885 0.7020 -0.0591 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2898(3) 0.3666(11) -0.0537(4) 0.0456(17) Uani 1 1 d . . . . .
H4 H 0.2678 0.3415 -0.1109 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3111(2) 0.1926(11) 0.0011(4) 0.0390(14) Uani 1 1 d . . . . .
H5 H 0.3040 0.0473 -0.0191 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3434(3) 0.2330(12) 0.0878(4) 0.0432(16) Uani 1 1 d . . . . .
H6 H 0.3571 0.1155 0.1259 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3333(2) 0.3872(12) 0.2629(4) 0.0407(15) Uani 1 1 d . . . . .
C8 C 0.3014(3) 0.5389(12) 0.2658(5) 0.0545(19) Uani 1 1 d . . . . .
H8 H 0.3103 0.6866 0.2793 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2557(3) 0.4718(12) 0.2486(5) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.2348 0.5748 0.2524 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2409(3) 0.2511(11) 0.2255(4) 0.0457(16) Uani 1 1 d . . . . .
H10 H 0.2102 0.2069 0.2127 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2725(3) 0.1061(11) 0.2226(4) 0.0489(17) Uani 1 1 d . . . . .
H11 H 0.2632 -0.0408 0.2080 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3185(3) 0.1654(13) 0.2403(5) 0.0547(18) Uani 1 1 d . . . . .
H12 H 0.3393 0.0601 0.2372 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5876(3) 0.6073(11) 0.6124(4) 0.0409(15) Uani 1 1 d . . . . .
C14 C 0.5971(2) 0.3919(11) 0.6508(4) 0.0388(14) Uani 1 1 d . . . . .
H14 H 0.5812 0.2691 0.6179 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6282(2) 0.3651(12) 0.7325(4) 0.0470(17) Uani 1 1 d . . . . .
H15 H 0.6341 0.2223 0.7556 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6520(3) 0.5400(12) 0.7847(5) 0.0468(16) Uani 1 1 d . . . . .
H16 H 0.6743 0.5158 0.8418 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6425(3) 0.7532(11) 0.7512(4) 0.0469(17) Uani 1 1 d . . . . .
H17 H 0.6573 0.8742 0.7866 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6111(2) 0.7863(11) 0.6657(4) 0.0412(15) Uani 1 1 d . . . . .
H18 H 0.6054 0.9297 0.6432 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6274(2) 0.6357(11) 0.4781(4) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.6511(3) 0.4379(11) 0.5175(4) 0.0428(15) Uani 1 1 d . . . . .
H20 H 0.6342 0.3257 0.5284 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6978(2) 0.4058(12) 0.5402(4) 0.0403(14) Uani 1 1 d . . . . .
H21 H 0.7133 0.2770 0.5687 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7213(3) 0.5689(13) 0.5199(4) 0.0454(16) Uani 1 1 d . . . . .
H22 H 0.7533 0.5490 0.5354 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6997(3) 0.7599(12) 0.4778(4) 0.0463(17) Uani 1 1 d . . . . .
H23 H 0.7164 0.8653 0.4630 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6527(3) 0.7925(12) 0.4578(5) 0.0462(15) Uani 1 1 d . . . . .
H24 H 0.6377 0.9228 0.4300 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3910(2) 0.4974(10) 0.2066(4) 0.0428(15) Uani 1 1 d . . . . .
H25 H 0.3968 0.6577 0.2082 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3830(3) 0.4563(11) 0.2833(5) 0.0470(16) Uani 1 1 d . . . . .
H26 H 0.3842 0.6072 0.3056 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5550(2) 0.6391(11) 0.5182(4) 0.0369(13) Uani 1 1 d . . . . .
H27 H 0.5442 0.7911 0.5197 0.044 Uiso 1 1 calc DR U . . .
C28 C 0.5771(2) 0.6727(11) 0.4545(4) 0.0390(13) Uani 1 1 d . . . . .
H28 H 0.5742 0.8339 0.4454 0.047 Uiso 1 1 calc DR U . . .
Cl1 Cl 0.49042(6) 0.0401(2) 0.64171(10) 0.0408(4) Uani 1 1 d . . . . .
N1 N 0.43837(19) 0.3941(9) 0.2294(3) 0.0364(12) Uani 1 1 d . . . . .
H1A H 0.4514 0.4478 0.1971 0.044 Uiso 1 1 calc R U . . .
H1B H 0.4366 0.2467 0.2249 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4169(2) 0.3406(10) 0.3598(3) 0.0422(13) Uani 1 1 d . . . . .
H2A H 0.4172 0.1945 0.3521 0.051 Uiso 1 1 calc R U . . .
H2B H 0.4131 0.3700 0.4069 0.051 Uiso 1 1 calc R U . . .
N3 N 0.5116(2) 0.5228(9) 0.4936(4) 0.0417(13) Uani 1 1 d . . . . .
H3A H 0.4940 0.5938 0.5139 0.050 Uiso 1 1 calc R U . . .
H3B H 0.5176 0.3871 0.5166 0.050 Uiso 1 1 calc R U . . .
N4 N 0.5437(2) 0.5888(9) 0.3687(3) 0.0417(13) Uani 1 1 d . . . . .
H4A H 0.5563 0.4699 0.3563 0.050 Uiso 1 1 calc R U . . .
H4B H 0.5397 0.6924 0.3292 0.050 Uiso 1 1 calc R U . . .
N5 N 0.50176(18) 0.1613(9) 0.3806(3) 0.0355(11) Uani 1 1 d . . . . .
N6 N 0.4800(3) -0.0040(10) 0.3623(5) 0.0421(12) Uani 1 1 d . . . . .
N7 N 0.4561(2) -0.1486(9) 0.3464(4) 0.0447(13) Uani 1 1 d . . . . .
Ni1 Ni 0.47495(4) 0.49965(14) 0.36000(5) 0.0421(2) Uani 1 1 d . . . . .
O11 O 0.47492(17) -0.1658(8) 0.6637(3) 0.0473(11) Uani 1 1 d . . . . .
O12 O 0.49552(19) 0.0053(7) 0.5634(3) 0.0473(12) Uani 1 1 d . . . . .
O13 O 0.53632(16) 0.1007(7) 0.7121(3) 0.0386(10) Uani 1 1 d . . . . .
O14 O 0.45567(16) 0.2115(8) 0.6264(3) 0.0453(11) Uani 1 1 d . . . . .
O1W O 0.4285(3) 0.6435(15) 0.5002(6) 0.046(2) Uani 0.5 1 d . . P . .
H1WD H 0.4175 0.5979 0.4483 0.055 Uiso 0.5 1 d R U P . .
H1WA H 0.4569 0.6864 0.5175 0.069 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.340(11) . ?
C1 C6 1.407(10) . ?
C1 C25 1.489(10) . ?
C2 C3 1.368(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(11) . ?
C7 C12 1.410(11) . ?
C7 C26 1.501(10) . ?
C8 C9 1.394(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.395(9) . ?
C13 C14 1.425(9) . ?
C13 C27 1.496(8) . ?
C14 C15 1.318(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.378(10) . ?
C19 C20 1.407(9) . ?
C19 C28 1.469(9) . ?
C20 C21 1.358(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.477(10) . ?
C25 N1 1.501(9) . ?
C25 H25 0.9800 . ?
C26 N2 1.452(9) . ?
C26 H26 0.9800 . ?
C27 N3 1.421(8) . ?
C27 C28 1.559(7) . ?
C27 H27 0.9800 . ?
C28 N4 1.469(8) . ?
C28 H28 0.9800 . ?
Cl1 O14 1.441(5) . ?
Cl1 O11 1.445(5) . ?
Cl1 O12 1.447(5) . ?
Cl1 O13 1.459(5) . ?
N1 Ni1 2.118(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 Ni1 2.067(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 Ni1 2.071(5) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 Ni1 2.176(6) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 N6 1.169(8) . ?
N5 Ni1 2.172(6) . ?
N6 N7 1.102(8) . ?
N7 Ni1 2.183(5) 1_545 ?
Ni1 N7 2.183(6) 1_565 ?
O1W H1WD 0.8500 . ?
O1W H1WA 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.9(7) . . ?
C2 C1 C25 120.1(7) . . ?
C6 C1 C25 119.0(6) . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 122.0(7) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C8 C7 C12 118.6(7) . . ?
C8 C7 C26 120.8(7) . . ?
C12 C7 C26 120.6(6) . . ?
C7 C8 C9 120.3(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.8(7) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 123.1(7) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C18 C13 C14 117.2(6) . . ?
C18 C13 C27 121.4(6) . . ?
C14 C13 C27 121.4(6) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 117.4(6) . . ?
C24 C19 C28 120.2(6) . . ?
C20 C19 C28 122.4(6) . . ?
C21 C20 C19 122.1(7) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 117.8(7) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C23 C22 C21 122.8(7) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 118.4(7) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C19 121.3(7) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C1 123.7(6) . . ?
C26 C25 N1 104.4(5) . . ?
C1 C25 N1 114.0(6) . . ?
C26 C25 H25 104.3 . . ?
C1 C25 H25 104.3 . . ?
N1 C25 H25 104.3 . . ?
N2 C26 C25 122.9(6) . . ?
N2 C26 C7 110.3(6) . . ?
C25 C26 C7 114.6(6) . . ?
N2 C26 H26 101.7 . . ?
C25 C26 H26 101.7 . . ?
C7 C26 H26 101.7 . . ?
N3 C27 C13 111.2(5) . . ?
N3 C27 C28 122.0(5) . . ?
C13 C27 C28 118.4(5) . . ?
N3 C27 H27 99.7 . . ?
C13 C27 H27 99.7 . . ?
C28 C27 H27 99.7 . . ?
N4 C28 C19 115.0(5) . . ?
N4 C28 C27 108.8(5) . . ?
C19 C28 C27 123.8(5) . . ?
N4 C28 H28 101.8 . . ?
C19 C28 H28 101.8 . . ?
C27 C28 H28 101.8 . . ?
O14 Cl1 O11 110.0(3) . . ?
O14 Cl1 O12 109.1(3) . . ?
O11 Cl1 O12 108.4(3) . . ?
O14 Cl1 O13 111.3(3) . . ?
O11 Cl1 O13 108.8(3) . . ?
O12 Cl1 O13 109.2(3) . . ?
C25 N1 Ni1 99.1(4) . . ?
C25 N1 H1A 112.0 . . ?
Ni1 N1 H1A 112.0 . . ?
C25 N1 H1B 112.0 . . ?
Ni1 N1 H1B 112.0 . . ?
H1A N1 H1B 109.6 . . ?
C26 N2 Ni1 94.0(4) . . ?
C26 N2 H2A 112.9 . . ?
Ni1 N2 H2A 112.9 . . ?
C26 N2 H2B 112.9 . . ?
Ni1 N2 H2B 112.9 . . ?
H2A N2 H2B 110.3 . . ?
C27 N3 Ni1 110.3(4) . . ?
C27 N3 H3A 109.6 . . ?
Ni1 N3 H3A 109.6 . . ?
C27 N3 H3B 109.6 . . ?
Ni1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C28 N4 Ni1 113.3(4) . . ?
C28 N4 H4A 108.9 . . ?
Ni1 N4 H4A 108.9 . . ?
C28 N4 H4B 108.9 . . ?
Ni1 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
N6 N5 Ni1 127.9(5) . . ?
N7 N6 N5 172.9(8) . . ?
N6 N7 Ni1 128.0(6) . 1_545 ?
N2 Ni1 N3 94.8(2) . . ?
N2 Ni1 N1 78.5(2) . . ?
N3 Ni1 N1 166.4(2) . . ?
N2 Ni1 N5 81.2(2) . . ?
N3 Ni1 N5 84.2(2) . . ?
N1 Ni1 N5 83.06(19) . . ?
N2 Ni1 N4 166.3(2) . . ?
N3 Ni1 N4 82.3(2) . . ?
N1 Ni1 N4 101.4(2) . . ?
N5 Ni1 N4 85.2(2) . . ?
N2 Ni1 N7 104.5(2) . 1_565 ?
N3 Ni1 N7 92.5(2) . 1_565 ?
N1 Ni1 N7 100.6(2) . 1_565 ?
N5 Ni1 N7 173.7(2) . 1_565 ?
N4 Ni1 N7 89.1(2) . 1_565 ?
H1WD O1W H1WA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.8(12) . . . . ?
C25 C1 C2 C3 176.6(7) . . . . ?
C1 C2 C3 C4 3.0(12) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C1 -2.3(10) . . . . ?
C2 C1 C6 C5 3.5(11) . . . . ?
C25 C1 C6 C5 -176.9(6) . . . . ?
C12 C7 C8 C9 1.4(11) . . . . ?
C26 C7 C8 C9 -178.6(7) . . . . ?
C7 C8 C9 C10 -1.9(12) . . . . ?
C8 C9 C10 C11 1.5(11) . . . . ?
C9 C10 C11 C12 -0.7(11) . . . . ?
C10 C11 C12 C7 0.3(11) . . . . ?
C8 C7 C12 C11 -0.7(10) . . . . ?
C26 C7 C12 C11 179.4(6) . . . . ?
C18 C13 C14 C15 -2.4(10) . . . . ?
C27 C13 C14 C15 175.7(6) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C14 C15 C16 C17 1.5(11) . . . . ?
C15 C16 C17 C18 -2.9(11) . . . . ?
C16 C17 C18 C13 1.6(11) . . . . ?
C14 C13 C18 C17 1.0(10) . . . . ?
C27 C13 C18 C17 -177.2(6) . . . . ?
C24 C19 C20 C21 4.2(10) . . . . ?
C28 C19 C20 C21 -179.1(6) . . . . ?
C19 C20 C21 C22 -3.1(9) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C21 C22 C23 C24 2.4(10) . . . . ?
C22 C23 C24 C19 -1.1(10) . . . . ?
C20 C19 C24 C23 -2.0(10) . . . . ?
C28 C19 C24 C23 -178.8(6) . . . . ?
C2 C1 C25 C26 108.7(9) . . . . ?
C6 C1 C25 C26 -71.0(10) . . . . ?
C2 C1 C25 N1 -122.8(7) . . . . ?
C6 C1 C25 N1 57.6(9) . . . . ?
C1 C25 C26 N2 133.0(7) . . . . ?
N1 C25 C26 N2 0.5(9) . . . . ?
C1 C25 C26 C7 -5.7(9) . . . . ?
N1 C25 C26 C7 -138.2(6) . . . . ?
C8 C7 C26 N2 116.5(7) . . . . ?
C12 C7 C26 N2 -63.5(8) . . . . ?
C8 C7 C26 C25 -99.7(8) . . . . ?
C12 C7 C26 C25 80.2(8) . . . . ?
C18 C13 C27 N3 -133.1(7) . . . . ?
C14 C13 C27 N3 48.8(9) . . . . ?
C18 C13 C27 C28 78.0(9) . . . . ?
C14 C13 C27 C28 -100.1(8) . . . . ?
C24 C19 C28 N4 89.9(8) . . . . ?
C20 C19 C28 N4 -86.6(8) . . . . ?
C24 C19 C28 C27 -132.3(7) . . . . ?
C20 C19 C28 C27 51.2(9) . . . . ?
N3 C27 C28 N4 6.0(8) . . . . ?
C13 C27 C28 N4 151.4(5) . . . . ?
N3 C27 C28 C19 -134.0(7) . . . . ?
C13 C27 C28 C19 11.4(10) . . . . ?
C26 C25 N1 Ni1 -41.8(5) . . . . ?
C1 C25 N1 Ni1 -179.6(5) . . . . ?
C25 C26 N2 Ni1 41.8(7) . . . . ?
C7 C26 N2 Ni1 -178.0(5) . . . . ?
C13 C27 N3 Ni1 -165.1(4) . . . . ?
C28 C27 N3 Ni1 -17.5(8) . . . . ?
C19 C28 N4 Ni1 152.2(4) . . . . ?
C27 C28 N4 Ni1 8.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565
C25 H25 N7 0.98 2.56 3.183(9) 121.6 1_565
C26 H26 N7 0.98 2.52 3.148(10) 121.5 1_565
C27 H27 O12 0.98 2.37 3.211(8) 142.8 1_565
N1 H1A O14 0.89 2.42 3.157(7) 140.3 2_564
N1 H1B N6 0.89 2.62 3.165(8) 120.6 .
N2 H2A N6 0.89 2.25 2.862(8) 125.4 .
N2 H2A N7 0.89 2.43 3.241(8) 152.3 .
N2 H2B O1W 0.89 2.20 2.922(10) 137.9 .
N3 H3A O12 0.89 2.61 3.270(7) 131.4 1_565
N3 H3A O1W 0.89 2.00 2.776(10) 145.6 .
N3 H3B O12 0.89 2.63 3.458(7) 154.8 .
N4 H4B O13 0.89 2.34 3.209(7) 166.4 2_564
O1W H1WD N2 0.85 2.17 2.922(10) 147.7 .
O1W H1WA Cl1 0.85 2.87 3.346(10) 117.7 1_565
O1W H1WA N3 0.85 2.18 2.776(10) 126.7 .
O1W H1WA O12 0.85 2.22 2.887(11) 135.4 1_565

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.055

